[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate

C16H17BrClN3O4 — CID 154701145

IUPAC[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1
InChIKeyMQNOSNHJDCSEMB-XKKUMHBKSA-N
MW430.69 g/mol
LogP1.62
Rot. Bonds6

About [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate

[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 154701145) has the molecular formula C16H17BrClN3O4 and a molecular weight of 430.69 g/mol. Its IUPAC name is [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID154701145
Molecular FormulaC16H17BrClN3O4
Molecular Weight430.69 g/mol
Exact Mass429.01
IUPAC Name[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1
InChIKeyMQNOSNHJDCSEMB-XKKUMHBKSA-N
XLogP1.62
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate (CID 154701145) is [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate is C[C@@H](O)[C@H](N)C(=O)OC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is MQNOSNHJDCSEMB-XKKUMHBKSA-N. The full InChI is InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1.
What are the key properties of [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate?
[(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 430.69 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)but-2-enyl] (2S,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 154701145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).